PC-Compounds ::= {
  {
    id {
      id cid 848023
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37
      },
      element {
        s,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        12,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        9,
        12,
        13,
        16,
        9,
        10,
        5,
        13,
        16,
        23,
        8,
        11,
        15,
        9,
        23,
        11,
        17,
        24,
        13,
        25,
        26,
        16,
        18,
        19,
        27,
        28,
        29,
        30,
        31,
        32,
        20,
        33,
        21,
        34,
        22,
        35,
        22,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        triple,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { 57567, 10, -4 },
              { 47861, 10, -4 },
              { 74888, 10, -4 },
              { 39771, 10, -4 },
              { 3308, 10, -3 },
              { 48907, 10, -4 },
              { 74888, 10, -4 },
              { 66227, 10, -4 },
              { 66227, 10, -4 },
              { 83548, 10, -4 },
              { 83548, 10, -4 },
              { 57567, 10, -4 },
              { 48907, 10, -4 },
              { 34013, 10, -4 },
              { 74888, 10, -4 },
              { 3808, 10, -3 },
              { 92208, 10, -4 },
              { 24067, 10, -4 },
              { 3989, 10, -3 },
              { 2, 10, 0 },
              { 35823, 10, -4 },
              { 25878, 10, -4 },
              { 57567, 10, -4 },
              { 88917, 10, -4 },
              { 59688, 10, -4 },
              { 63673, 10, -4 },
              { 81088, 10, -4 },
              { 74888, 10, -4 },
              { 68688, 10, -4 },
              { 89108, 10, -4 },
              { 97577, 10, -4 },
              { 95308, 10, -4 },
              { 20423, 10, -4 },
              { 46056, 10, -4 },
              { 13834, 10, -4 },
              { 39467, 10, -4 },
              { 23356, 10, -4 }
            },
            y {
              { 12215, 10, -4 },
              { -1273, 10, -3 },
              { 12215, 10, -4 },
              { 1283, 10, -4 },
              { -6149, 10, -4 },
              { 37215, 10, -4 },
              { 32215, 10, -4 },
              { 27215, 10, -4 },
              { 17215, 10, -4 },
              { 17215, 10, -4 },
              { 27215, 10, -4 },
              { 2215, 10, -4 },
              { -2785, 10, -4 },
              { -23944, 10, -4 },
              { 42215, 10, -4 },
              { -14809, 10, -4 },
              { 12215, 10, -4 },
              { -2499, 10, -3 },
              { -32035, 10, -4 },
              { -34125, 10, -4 },
              { -4117, 10, -3 },
              { -42215, 10, -4 },
              { 32215, 10, -4 },
              { 30315, 10, -4 },
              { -3611, 10, -4 },
              { 3292, 10, -4 },
              { 42215, 10, -4 },
              { 48415, 10, -4 },
              { 42215, 10, -4 },
              { 6846, 10, -4 },
              { 9115, 10, -4 },
              { 17585, 10, -4 },
              { -19974, 10, -4 },
              { -31386, 10, -4 },
              { -34773, 10, -4 },
              { -46186, 10, -4 },
              { -47879, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                7,
                7,
                8,
                10,
                14,
                14,
                18,
                19,
                20,
                21
              },
              aid2 {
                13,
                16,
                9,
                10,
                5,
                13,
                16,
                8,
                11,
                9,
                11,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 434, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371C07BA0004000000000000000000000000001600000003C40
0000000000000001F000001E04080000000C0885DE00B28192081448BA0725725400B2D0206D0A
301A9831306CD808A6F2E0B5998E310864C801E8E98F98C8208E80000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfa
nyl]pyridine-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylthio]
-3-pyridinecarbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfa
nyl]pyridine-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfa
nyl]pyridine-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfa
nyl]pyridine-3-carbonitrile"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4,6-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylthio]
nicotinonitrile"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H14N4OS/c1-11-8-12(2)19-17(14(11)9-18)23-10-15
-20-21-16(22-15)13-6-4-3-5-7-13/h3-8H,10H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GFBPVKIACSQGSE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 32, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "322.08883226"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H14N4OS"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "322.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=NC(=C1C#N)SCC2=NN=C(O2)C3=CC=CC=C3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=NC(=C1C#N)SCC2=NN=C(O2)C3=CC=CC=C3)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 101, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "322.08883226"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}